Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	43798
Common Name:	(E,E)-Trichostachine
Systematic Name:	(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)penta-2,4-dien-1-one
RefMet Name:	(E,E)-Trichostachine
Synonyms:	[PubChem Synonyms]
Exact Mass:	271.1208 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C16H17NO3
InChIKey:	GQIJYUMTOUBHSH-IJIVKGSJSA-N
ClassyFire superclass:	Organoheterocyclic compounds [C0000002]
ClassyFire class:	Benzodioxoles [C0000296]
ClassyFire subclass:	Benzodioxoles [C0000296]
ClassyFire direct parent:	Aromatic heteropolycyclic compounds
Massbank MS spectra:	View MS spectra
SMILES:	C(=Cc1ccc2c(c1)OCO2)/C=C/C(=O)N1CCCC1
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	636537
CHEBI ID:	9691
HMDB ID:	HMDB0029374
KEGG ID:	C10174
Chemspider ID:	552302
Plant Metabolite Hub(Pmhub):	MS000021440
PhytoHub ID:	PHUB000845

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y